CID 174075353

C35H60BNO3 — CID 174075353

IUPAC—
SMILES[B]CCC(=O)CC1CCC(C)(C(C)C2OC(C=O)C3C2CCC2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)N(C)C1
InChIInChI=1S/C35H60BNO3/c1-23(2)10-9-11-24(3)33(5)17-14-29-31-28(13-16-34(29,33)6)32(40-30(31)22-38)25(4)35(7)18-12-26(21-37(35)8)20-27(39)15-19-36/h22-26,28-32H,9-21H2,1-8H3/t24-,25?,26?,28?,29?,30?,31?,32?,33-,34?,35?/m1/s1
InChIKeyATRQBBYHHTXEPC-JOUFRLCHSA-N
MW553.68 g/mol
LogP7.54
Rot. Bonds12

About CID 174075353

CID 174075353 (PubChem CID 174075353) has the molecular formula C35H60BNO3 and a molecular weight of 553.68 g/mol.

Molecular Properties

Compound NameCID 174075353
PubChem CID174075353
Molecular FormulaC35H60BNO3
Molecular Weight553.68 g/mol
Exact Mass553.47
IUPAC Name—
SMILES[B]CCC(=O)CC1CCC(C)(C(C)C2OC(C=O)C3C2CCC2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)N(C)C1
InChIInChI=1S/C35H60BNO3/c1-23(2)10-9-11-24(3)33(5)17-14-29-31-28(13-16-34(29,33)6)32(40-30(31)22-38)25(4)35(7)18-12-26(21-37(35)8)20-27(39)15-19-36/h22-26,28-32H,9-21H2,1-8H3/t24-,25?,26?,28?,29?,30?,31?,32?,33-,34?,35?/m1/s1
InChIKeyATRQBBYHHTXEPC-JOUFRLCHSA-N
XLogP7.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,2,3-trimethyl-3-(6-methylheptan-2-yl)cyclopentane-1-carbaldehyde
CID 143211180
4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane
CID 142403035
(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 88931947
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine
CID 155199766
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
CID 143014771
2-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 169094185
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
5-methyl-1-(oxolan-3-yl)hexan-2-one
CID 103986168
2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 22843000
(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
CID 125030816

Frequently Asked Questions

What is the IUPAC name of CID 174075353?
The IUPAC name of CID 174075353 (CID 174075353) is not available.
What is the SMILES notation for CID 174075353?
The canonical SMILES for CID 174075353 is [B]CCC(=O)CC1CCC(C)(C(C)C2OC(C=O)C3C2CCC2(C)C3CC[C@]2(C)[C@H](C)CCCC(C)C)N(C)C1.
What is the InChIKey of CID 174075353?
The InChIKey is ATRQBBYHHTXEPC-JOUFRLCHSA-N. The full InChI is InChI=1S/C35H60BNO3/c1-23(2)10-9-11-24(3)33(5)17-14-29-31-28(13-16-34(29,33)6)32(40-30(31)22-38)25(4)35(7)18-12-26(21-37(35)8)20-27(39)15-19-36/h22-26,28-32H,9-21H2,1-8H3/t24-,25?,26?,28?,29?,30?,31?,32?,33-,34?,35?/m1/s1.
What are the key properties of CID 174075353?
CID 174075353 has a molecular weight of 553.68 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075353 is sourced from PubChem (CID 174075353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).